Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\Endo\Endo_Product_ HF_Freq.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Endo_Product_HF_Freq -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.03984 -1.29366 0.09246 C 0.90211 -0.65977 1.46072 C 0.90211 0.65975 1.46072 C 1.03984 1.29364 0.09246 C -0.11859 0.76743 -0.79355 C -1.45781 1.15066 -0.19159 O -2.1685 0.00002 0.09102 C -1.45781 -1.15063 -0.19151 C -0.1186 -0.76744 -0.79354 C 2.35899 -0.78058 -0.54464 C 2.35899 0.78057 -0.54463 H 1.00869 -2.37226 0.13135 H 0.81516 -1.2613 2.34254 H 0.81515 1.26128 2.34254 H 1.00869 2.37224 0.13135 H -0.04642 1.1898 -1.78687 O -1.88662 2.23517 0.04196 O -1.8867 -2.23514 0.04193 H -0.04646 -1.18984 -1.78685 H 2.44709 -1.16403 -1.55477 H 3.19556 -1.15841 0.02739 H 2.44711 1.16403 -1.55476 H 3.19557 1.15839 0.02741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039840 -1.293657 0.092464 2 6 0 0.902113 -0.659772 1.460719 3 6 0 0.902106 0.659754 1.460718 4 6 0 1.039842 1.293641 0.092463 5 6 0 -0.118586 0.767427 -0.793553 6 6 0 -1.457814 1.150655 -0.191595 7 8 0 -2.168504 0.000018 0.091020 8 6 0 -1.457808 -1.150635 -0.191513 9 6 0 -0.118600 -0.767444 -0.793538 10 6 0 2.358989 -0.780581 -0.544639 11 6 0 2.358994 0.780567 -0.544631 12 1 0 1.008685 -2.372260 0.131353 13 1 0 0.815162 -1.261297 2.342539 14 1 0 0.815152 1.261278 2.342538 15 1 0 1.008686 2.372244 0.131353 16 1 0 -0.046421 1.189804 -1.786869 17 8 0 -1.886623 2.235168 0.041962 18 8 0 -1.886697 -2.235140 0.041928 19 1 0 -0.046465 -1.189844 -1.786847 20 1 0 2.447095 -1.164033 -1.554767 21 1 0 3.195565 -1.158414 0.027394 22 1 0 2.447108 1.164027 -1.554756 23 1 0 3.195569 1.158391 0.027410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514233 0.000000 3 C 2.388914 1.319527 0.000000 4 C 2.587298 2.388915 1.514234 0.000000 5 C 2.524885 2.856653 2.476922 1.550445 0.000000 6 C 3.506227 3.402506 2.922386 2.517820 1.517481 7 O 3.459345 3.426381 3.426364 3.459327 2.360837 8 C 2.517805 2.922335 3.402436 3.506192 2.415560 9 C 1.550445 2.476918 2.856642 2.524887 1.534871 10 C 1.552192 2.481641 2.866798 2.539379 2.932007 11 C 2.539383 2.866794 2.481641 1.552191 2.490088 12 H 1.079753 2.170526 3.312353 3.666240 3.461766 13 H 2.261496 1.070980 2.115562 3.411895 3.850023 14 H 3.411893 2.115562 1.070980 2.261497 3.309202 15 H 3.666240 3.312355 2.170528 1.079753 2.168324 16 H 3.298399 3.855837 3.424541 2.173163 1.081798 17 O 4.584685 4.262699 3.503114 3.074609 2.445057 18 O 3.074664 3.503172 4.262722 4.584701 3.583247 19 H 2.173164 3.424538 3.855837 3.298418 2.196075 20 H 2.170377 3.425552 3.847901 3.276262 3.300409 21 H 2.160943 2.750088 3.258851 3.265570 3.920002 22 H 3.276270 3.847901 3.425552 2.170376 2.705459 23 H 3.265569 3.258839 2.750088 2.160945 3.436634 6 7 8 9 10 6 C 0.000000 7 O 1.381635 0.000000 8 C 2.301290 1.381635 0.000000 9 C 2.415561 2.360836 1.517481 0.000000 10 C 4.292121 4.638059 3.850919 2.490094 0.000000 11 C 3.850925 4.638054 4.292110 2.932024 1.561149 12 H 4.312638 3.965333 2.771317 2.168324 2.194020 13 H 4.172022 3.944935 3.405886 3.309196 3.309121 14 H 3.405941 3.944909 4.171940 3.850010 3.858551 15 H 2.771317 3.965302 4.312599 3.461768 3.495796 16 H 2.130368 3.073320 3.164622 2.196073 3.348366 17 O 1.189366 2.253387 3.420826 3.583245 5.240617 18 O 3.420831 2.253388 1.189367 2.445057 4.526108 19 H 3.164597 3.073305 2.130379 1.081798 2.738025 20 H 4.739655 5.036604 4.136049 2.705465 1.084047 21 H 5.199393 5.488100 4.658525 3.436637 1.081590 22 H 4.136037 5.036603 4.739669 3.300438 2.193081 23 H 4.658540 5.488092 5.199369 3.920014 2.187857 11 12 13 14 15 11 C 0.000000 12 H 3.495799 0.000000 13 H 3.858545 2.482143 0.000000 14 H 3.309120 4.257863 2.522575 0.000000 15 H 2.194019 4.744504 4.257864 2.482144 0.000000 16 H 2.738002 4.181044 4.878753 4.218936 2.488170 17 O 4.526060 5.442351 4.981723 3.679769 2.899931 18 O 5.240652 2.900006 3.679840 4.981740 5.442355 19 H 3.348411 2.488160 4.218925 4.878750 4.181064 20 H 2.193082 2.524250 4.226306 4.871792 4.173400 21 H 2.187855 2.503332 3.322168 4.108670 4.154370 22 H 1.084047 4.173409 4.871791 4.226303 2.524244 23 H 1.081590 4.154366 4.108655 3.322167 2.503337 16 17 18 19 20 16 H 0.000000 17 O 2.797097 0.000000 18 O 4.296669 4.470308 0.000000 19 H 2.379648 4.296676 2.797055 0.000000 20 H 3.436865 5.734563 4.741145 2.504469 0.000000 21 H 4.395014 6.111075 5.195088 3.715267 1.750278 22 H 2.504442 4.741105 5.734597 3.436929 2.328060 23 H 3.715251 5.195030 6.111112 4.395056 2.908118 21 22 23 21 H 0.000000 22 H 2.908112 0.000000 23 H 2.316805 1.750278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039840 -1.293657 0.092464 2 6 0 0.902113 -0.659772 1.460719 3 6 0 0.902106 0.659754 1.460718 4 6 0 1.039842 1.293641 0.092463 5 6 0 -0.118586 0.767427 -0.793553 6 6 0 -1.457814 1.150655 -0.191595 7 8 0 -2.168504 0.000018 0.091020 8 6 0 -1.457808 -1.150635 -0.191513 9 6 0 -0.118600 -0.767444 -0.793538 10 6 0 2.358989 -0.780581 -0.544639 11 6 0 2.358994 0.780567 -0.544631 12 1 0 1.008685 -2.372260 0.131353 13 1 0 0.815162 -1.261297 2.342539 14 1 0 0.815152 1.261278 2.342538 15 1 0 1.008686 2.372244 0.131353 16 1 0 -0.046421 1.189804 -1.786869 17 8 0 -1.886623 2.235168 0.041962 18 8 0 -1.886697 -2.235140 0.041928 19 1 0 -0.046464 -1.189844 -1.786847 20 1 0 2.447095 -1.164033 -1.554767 21 1 0 3.195565 -1.158414 0.027394 22 1 0 2.447108 1.164027 -1.554756 23 1 0 3.195569 1.158391 0.027410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929339 0.9165327 0.6755218 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2193329817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.721320853 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 3.20D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 2.55D+00 3.14D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.60D-01 1.51D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 2.72D-02 4.82D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 5.25D-03 1.74D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.11D-04 5.65D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 5.88D-05 2.07D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.87D-06 2.73D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 2.62D-07 1.32D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 2.05D-08 5.01D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 5.88D-10 4.13D-06. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 2.70D-11 1.18D-06. 1 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 2.82D-12 3.36D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 7.14D-14 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 38 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.55D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-01 4.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.15D-06 2.47D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-08 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-10 9.00D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.11D-13 8.66D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.98D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 468 with 72 vectors. Isotropic polarizability for W= 0.000000 84.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53439 -20.47666 -20.47619 -11.35542 -11.35445 Alpha occ. eigenvalues -- -11.22288 -11.22245 -11.21092 -11.20975 -11.19124 Alpha occ. eigenvalues -- -11.19105 -11.19058 -11.19049 -1.51396 -1.44596 Alpha occ. eigenvalues -- -1.39477 -1.21178 -1.08595 -1.06771 -1.04143 Alpha occ. eigenvalues -- -0.94047 -0.87392 -0.86197 -0.83574 -0.78852 Alpha occ. eigenvalues -- -0.74391 -0.71289 -0.69446 -0.68502 -0.66061 Alpha occ. eigenvalues -- -0.64512 -0.62102 -0.61785 -0.60908 -0.58567 Alpha occ. eigenvalues -- -0.58446 -0.56730 -0.55534 -0.53432 -0.52827 Alpha occ. eigenvalues -- -0.48634 -0.47965 -0.46489 -0.45225 -0.44982 Alpha occ. eigenvalues -- -0.42719 -0.38031 Alpha virt. eigenvalues -- 0.14425 0.16290 0.16637 0.23060 0.26114 Alpha virt. eigenvalues -- 0.28239 0.30150 0.30164 0.32383 0.33132 Alpha virt. eigenvalues -- 0.33720 0.34263 0.36003 0.36625 0.37507 Alpha virt. eigenvalues -- 0.38160 0.39945 0.39972 0.41320 0.45958 Alpha virt. eigenvalues -- 0.47802 0.48264 0.53523 0.58576 0.59743 Alpha virt. eigenvalues -- 0.62572 0.67110 0.68085 0.85508 0.86720 Alpha virt. eigenvalues -- 0.90728 0.93100 0.95436 0.96588 0.98802 Alpha virt. eigenvalues -- 0.98975 0.99160 1.01797 1.02655 1.03945 Alpha virt. eigenvalues -- 1.04773 1.07885 1.08221 1.09604 1.11174 Alpha virt. eigenvalues -- 1.14951 1.15263 1.19380 1.20304 1.22395 Alpha virt. eigenvalues -- 1.26046 1.28376 1.29796 1.30783 1.31121 Alpha virt. eigenvalues -- 1.31841 1.33703 1.35786 1.36405 1.37977 Alpha virt. eigenvalues -- 1.39499 1.41784 1.46184 1.48681 1.54641 Alpha virt. eigenvalues -- 1.59700 1.66494 1.69445 1.77117 1.78836 Alpha virt. eigenvalues -- 1.82649 1.89582 1.90451 1.90635 1.96438 Alpha virt. eigenvalues -- 1.96614 2.03458 2.03673 2.11684 2.17318 Alpha virt. eigenvalues -- 2.20667 2.25647 2.47839 2.58872 2.76494 Alpha virt. eigenvalues -- 2.90476 3.37055 3.54502 3.68841 3.89456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.691077 0.276761 -0.103218 -0.079056 -0.047721 0.005962 2 C 0.276761 5.403674 0.469433 -0.103217 0.008811 0.003018 3 C -0.103218 0.469433 5.403665 0.276762 -0.117068 -0.005506 4 C -0.079056 -0.103217 0.276762 5.691071 0.191373 -0.061437 5 C -0.047721 0.008811 -0.117068 0.191373 6.229826 0.094268 6 C 0.005962 0.003018 -0.005506 -0.061437 0.094268 4.419930 7 O 0.001321 -0.000016 -0.000016 0.001320 -0.100433 0.185869 8 C -0.061438 -0.005508 0.003018 0.005963 -0.056166 -0.080761 9 C 0.191368 -0.117068 0.008809 -0.047723 0.036995 -0.056163 10 C 0.254189 -0.112483 0.009274 -0.061071 0.001122 -0.000413 11 C -0.061071 0.009274 -0.112484 0.254190 -0.106391 0.003857 12 H 0.410222 -0.031932 0.002935 -0.000365 0.003216 -0.000095 13 H -0.026092 0.403788 -0.032841 0.002690 -0.000091 0.000019 14 H 0.002690 -0.032841 0.403788 -0.026092 0.001274 0.000046 15 H -0.000365 0.002935 -0.031932 0.410221 -0.041780 0.000253 16 H 0.001927 -0.000171 0.003832 -0.025775 0.390180 -0.030568 17 O -0.000018 0.000008 -0.000708 0.002451 -0.085500 0.575387 18 O 0.002451 -0.000708 0.000008 -0.000018 0.002406 -0.001248 19 H -0.025774 0.003832 -0.000171 0.001927 -0.031863 0.002620 20 H -0.045588 0.004872 -0.000336 0.003214 0.000705 0.000003 21 H -0.043005 -0.000961 0.000931 0.002903 -0.000128 0.000004 22 H 0.003214 -0.000336 0.004872 -0.045588 -0.001033 -0.000014 23 H 0.002903 0.000931 -0.000961 -0.043005 0.004121 -0.000060 7 8 9 10 11 12 1 C 0.001321 -0.061438 0.191368 0.254189 -0.061071 0.410222 2 C -0.000016 -0.005508 -0.117068 -0.112483 0.009274 -0.031932 3 C -0.000016 0.003018 0.008809 0.009274 -0.112484 0.002935 4 C 0.001320 0.005963 -0.047723 -0.061071 0.254190 -0.000365 5 C -0.100433 -0.056166 0.036995 0.001122 -0.106391 0.003216 6 C 0.185869 -0.080761 -0.056163 -0.000413 0.003857 -0.000095 7 O 8.627367 0.185868 -0.100435 -0.000036 -0.000036 0.000045 8 C 0.185868 4.419926 0.094272 0.003857 -0.000413 0.000253 9 C -0.100435 0.094272 6.229821 -0.106389 0.001124 -0.041781 10 C -0.000036 0.003857 -0.106389 5.460095 0.236818 -0.026209 11 C -0.000036 -0.000413 0.001124 0.236818 5.460096 0.002471 12 H 0.000045 0.000253 -0.041781 -0.026209 0.002471 0.425213 13 H 0.000001 0.000046 0.001274 0.000801 0.000006 -0.001772 14 H 0.000001 0.000019 -0.000091 0.000006 0.000801 -0.000033 15 H 0.000045 -0.000095 0.003216 0.002471 -0.026209 0.000005 16 H 0.001238 0.002621 -0.031862 0.000355 -0.002201 -0.000033 17 O -0.046865 -0.001248 0.002407 0.000000 0.000002 0.000000 18 O -0.046864 0.575387 -0.085497 0.000002 0.000000 0.002728 19 H 0.001238 -0.030568 0.390185 -0.002200 0.000355 -0.001301 20 H 0.000000 -0.000014 -0.001033 0.389900 -0.042025 -0.001658 21 H 0.000000 -0.000060 0.004121 0.396336 -0.038556 -0.001698 22 H 0.000000 0.000003 0.000705 -0.042025 0.389899 -0.000042 23 H 0.000000 0.000004 -0.000128 -0.038556 0.396336 -0.000037 13 14 15 16 17 18 1 C -0.026092 0.002690 -0.000365 0.001927 -0.000018 0.002451 2 C 0.403788 -0.032841 0.002935 -0.000171 0.000008 -0.000708 3 C -0.032841 0.403788 -0.031932 0.003832 -0.000708 0.000008 4 C 0.002690 -0.026092 0.410221 -0.025775 0.002451 -0.000018 5 C -0.000091 0.001274 -0.041780 0.390180 -0.085500 0.002406 6 C 0.000019 0.000046 0.000253 -0.030568 0.575387 -0.001248 7 O 0.000001 0.000001 0.000045 0.001238 -0.046865 -0.046864 8 C 0.000046 0.000019 -0.000095 0.002621 -0.001248 0.575387 9 C 0.001274 -0.000091 0.003216 -0.031862 0.002407 -0.085497 10 C 0.000801 0.000006 0.002471 0.000355 0.000000 0.000002 11 C 0.000006 0.000801 -0.026209 -0.002201 0.000002 0.000000 12 H -0.001772 -0.000033 0.000005 -0.000033 0.000000 0.002728 13 H 0.398649 -0.001270 -0.000033 0.000002 0.000000 -0.000034 14 H -0.001270 0.398649 -0.001772 -0.000013 -0.000034 0.000000 15 H -0.000033 -0.001772 0.425210 -0.001301 0.002728 0.000000 16 H 0.000002 -0.000013 -0.001301 0.403338 -0.000212 -0.000006 17 O 0.000000 -0.000034 0.002728 -0.000212 8.120738 -0.000002 18 O -0.000034 0.000000 0.000000 -0.000006 -0.000002 8.120740 19 H -0.000013 0.000002 -0.000033 -0.000904 -0.000006 -0.000213 20 H -0.000010 0.000001 -0.000042 -0.000179 0.000000 0.000000 21 H 0.000094 -0.000005 -0.000037 0.000000 0.000000 0.000000 22 H 0.000001 -0.000010 -0.001658 0.001785 0.000000 0.000000 23 H -0.000005 0.000094 -0.001698 0.000031 0.000000 0.000000 19 20 21 22 23 1 C -0.025774 -0.045588 -0.043005 0.003214 0.002903 2 C 0.003832 0.004872 -0.000961 -0.000336 0.000931 3 C -0.000171 -0.000336 0.000931 0.004872 -0.000961 4 C 0.001927 0.003214 0.002903 -0.045588 -0.043005 5 C -0.031863 0.000705 -0.000128 -0.001033 0.004121 6 C 0.002620 0.000003 0.000004 -0.000014 -0.000060 7 O 0.001238 0.000000 0.000000 0.000000 0.000000 8 C -0.030568 -0.000014 -0.000060 0.000003 0.000004 9 C 0.390185 -0.001033 0.004121 0.000705 -0.000128 10 C -0.002200 0.389900 0.396336 -0.042025 -0.038556 11 C 0.000355 -0.042025 -0.038556 0.389899 0.396336 12 H -0.001301 -0.001658 -0.001698 -0.000042 -0.000037 13 H -0.000013 -0.000010 0.000094 0.000001 -0.000005 14 H 0.000002 0.000001 -0.000005 -0.000010 0.000094 15 H -0.000033 -0.000042 -0.000037 -0.001658 -0.001698 16 H -0.000904 -0.000179 0.000000 0.001785 0.000031 17 O -0.000006 0.000000 0.000000 0.000000 0.000000 18 O -0.000213 0.000000 0.000000 0.000000 0.000000 19 H 0.403333 0.001785 0.000031 -0.000179 0.000000 20 H 0.001785 0.496890 -0.022311 -0.002756 0.001839 21 H 0.000031 -0.022311 0.470112 0.001839 -0.003989 22 H -0.000179 -0.002756 0.001839 0.496890 -0.022311 23 H 0.000000 0.001839 -0.003989 -0.022311 0.470110 Mulliken charges: 1 1 C -0.350737 2 C -0.182093 3 C -0.182086 4 C -0.350737 5 C -0.376123 6 C 0.945029 7 O -0.709614 8 C 0.945036 9 C -0.376126 10 C -0.365845 11 C -0.365845 12 H 0.259868 13 H 0.254789 14 H 0.254789 15 H 0.259870 16 H 0.287917 17 O -0.569128 18 O -0.569131 19 H 0.287920 20 H 0.216744 21 H 0.234379 22 H 0.216744 23 H 0.234379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090869 2 C 0.072695 3 C 0.072703 4 C -0.090867 5 C -0.088205 6 C 0.945029 7 O -0.709614 8 C 0.945036 9 C -0.088206 10 C 0.085278 11 C 0.085278 17 O -0.569128 18 O -0.569131 APT charges: 1 1 C 0.105232 2 C -0.071785 3 C -0.071776 4 C 0.105230 5 C -0.105357 6 C 1.200114 7 O -0.982862 8 C 1.200122 9 C -0.105355 10 C 0.065025 11 C 0.065025 12 H 0.004901 13 H 0.052872 14 H 0.052871 15 H 0.004904 16 H 0.028678 17 O -0.753502 18 O -0.753505 19 H 0.028674 20 H -0.019613 21 H -0.015140 22 H -0.019613 23 H -0.015140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110133 2 C -0.018913 3 C -0.018905 4 C 0.110134 5 C -0.076679 6 C 1.200114 7 O -0.982862 8 C 1.200122 9 C -0.076681 10 C 0.030272 11 C 0.030272 17 O -0.753502 18 O -0.753505 Electronic spatial extent (au): = 1835.3379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7464 Y= 0.0000 Z= -1.8748 Tot= 6.0444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5764 YY= -85.9715 ZZ= -69.7790 XY= -0.0002 XZ= 2.8692 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4675 YY= -4.8625 ZZ= 11.3300 XY= -0.0002 XZ= 2.8692 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9923 YYY= -0.0006 ZZZ= 0.8003 XYY= 29.2576 XXY= 0.0015 XXZ= -7.9156 XZZ= -8.4391 YZZ= 0.0000 YYZ= -0.5404 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.5694 YYYY= -856.7663 ZZZZ= -320.5007 XXXY= -0.0033 XXXZ= 10.1669 YYYX= -0.0002 YYYZ= -0.0007 ZZZX= -1.3029 ZZZY= 0.0006 XXYY= -390.1714 XXZZ= -259.9495 YYZZ= -170.5329 XXYZ= -0.0013 YYXZ= 8.1229 ZZXY= 0.0002 N-N= 8.362193329817D+02 E-N=-3.089760337913D+03 KE= 6.046279075121D+02 Exact polarizability: 78.441 0.001 101.418 -3.005 0.001 72.496 Approx polarizability: 67.103 0.001 102.482 -3.098 0.001 69.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6152 -0.7985 -0.0008 -0.0007 0.0004 1.3522 Low frequencies --- 60.3241 151.4335 170.1279 Diagonal vibrational polarizability: 14.5998881 16.0878167 8.7089770 Diagonal vibrational hyperpolarizability: 69.9601651 -0.0049515 -14.5506516 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 60.3241 151.4335 170.1279 Red. masses -- 5.3542 12.7012 6.1135 Frc consts -- 0.0115 0.1716 0.1043 IR Inten -- 0.2578 5.1532 3.6697 Raman Activ -- 0.6213 0.4755 0.3007 Depolar (P) -- 0.7500 0.5005 0.6114 Depolar (U) -- 0.8571 0.6671 0.7589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.13 0.04 0.00 0.06 -0.05 0.01 -0.09 2 6 -0.04 0.19 0.07 0.15 0.00 0.07 -0.25 0.00 -0.10 3 6 0.04 0.19 -0.07 0.15 0.00 0.07 -0.25 0.00 -0.10 4 6 0.04 0.04 -0.13 0.04 0.00 0.06 -0.05 -0.01 -0.09 5 6 -0.02 -0.02 -0.02 0.00 0.00 0.09 -0.01 0.00 -0.16 6 6 0.03 -0.04 0.10 -0.02 0.01 0.04 0.07 0.00 0.03 7 8 0.00 -0.05 0.00 0.17 0.00 0.49 0.19 0.00 0.32 8 6 -0.03 -0.04 -0.10 -0.02 -0.01 0.04 0.07 0.00 0.03 9 6 0.02 -0.02 0.02 0.00 0.00 0.09 -0.01 0.00 -0.16 10 6 0.00 -0.06 0.12 -0.01 0.00 -0.04 0.02 0.00 0.08 11 6 0.00 -0.06 -0.12 -0.01 0.00 -0.04 0.02 0.00 0.08 12 1 -0.07 0.05 0.25 0.05 0.00 0.06 -0.06 0.01 -0.09 13 1 -0.07 0.29 0.13 0.24 0.00 0.08 -0.42 0.00 -0.12 14 1 0.07 0.29 -0.13 0.24 0.00 0.08 -0.42 0.00 -0.12 15 1 0.07 0.05 -0.25 0.05 0.00 0.06 -0.06 -0.01 -0.09 16 1 -0.13 -0.06 -0.05 0.01 0.00 0.09 -0.05 0.04 -0.14 17 8 0.08 -0.06 0.25 -0.22 0.02 -0.42 0.10 0.01 0.02 18 8 -0.08 -0.06 -0.25 -0.22 -0.02 -0.42 0.10 -0.01 0.02 19 1 0.13 -0.06 0.05 0.01 0.00 0.09 -0.05 -0.04 -0.14 20 1 0.05 -0.22 0.19 -0.08 0.00 -0.04 0.15 0.00 0.10 21 1 -0.03 0.02 0.23 0.04 0.00 -0.10 -0.06 0.00 0.19 22 1 -0.05 -0.22 -0.19 -0.08 0.00 -0.04 0.15 0.00 0.10 23 1 0.03 0.02 -0.23 0.04 0.00 -0.10 -0.06 0.00 0.19 4 5 6 A A A Frequencies -- 196.3474 257.7893 343.1090 Red. masses -- 4.1166 2.0040 4.4648 Frc consts -- 0.0935 0.0785 0.3097 IR Inten -- 1.5517 1.6330 6.6589 Raman Activ -- 0.4403 0.0934 2.9887 Depolar (P) -- 0.7500 0.7500 0.2825 Depolar (U) -- 0.8571 0.8571 0.4405 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.02 0.04 -0.02 -0.03 0.07 0.00 -0.10 2 6 0.08 0.02 0.01 0.00 -0.08 -0.01 0.05 0.00 -0.11 3 6 -0.08 0.02 -0.01 0.00 -0.08 0.01 0.05 0.00 -0.11 4 6 -0.09 0.00 -0.02 -0.04 -0.02 0.03 0.07 0.00 -0.10 5 6 0.01 -0.13 -0.06 -0.01 -0.02 0.01 -0.01 0.02 -0.04 6 6 0.06 -0.05 -0.04 0.01 0.00 -0.01 -0.06 0.01 0.03 7 8 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 8 6 -0.06 -0.05 0.04 -0.01 0.00 0.01 -0.06 -0.01 0.03 9 6 -0.01 -0.13 0.06 0.01 -0.02 -0.01 -0.01 -0.02 -0.04 10 6 0.00 0.14 -0.11 0.09 0.06 0.13 0.19 0.00 0.11 11 6 0.00 0.14 0.11 -0.09 0.06 -0.13 0.19 0.00 0.11 12 1 0.24 0.00 0.04 0.09 -0.02 -0.07 0.09 0.00 -0.10 13 1 0.15 0.03 0.03 0.00 -0.10 -0.03 0.06 0.01 -0.10 14 1 -0.15 0.03 -0.03 0.00 -0.10 0.03 0.06 -0.01 -0.10 15 1 -0.24 0.00 -0.04 -0.09 -0.02 0.07 0.09 0.00 -0.10 16 1 0.03 -0.20 -0.09 0.02 -0.01 0.01 -0.08 -0.01 -0.06 17 8 0.22 0.00 0.02 0.06 0.02 -0.01 -0.21 -0.06 0.07 18 8 -0.22 0.00 -0.02 -0.06 0.02 0.01 -0.21 0.06 0.07 19 1 -0.03 -0.20 0.09 -0.02 -0.01 -0.01 -0.08 0.01 -0.06 20 1 -0.17 0.29 -0.18 0.38 -0.10 0.21 0.44 -0.01 0.14 21 1 0.10 0.06 -0.31 0.01 0.27 0.39 0.05 0.00 0.32 22 1 0.17 0.29 0.18 -0.38 -0.10 -0.21 0.44 0.01 0.14 23 1 -0.10 0.06 0.31 -0.01 0.27 -0.39 0.05 0.00 0.32 7 8 9 A A A Frequencies -- 412.1153 417.1244 479.5648 Red. masses -- 2.8095 4.8789 6.1922 Frc consts -- 0.2811 0.5002 0.8391 IR Inten -- 1.6870 0.5319 14.2955 Raman Activ -- 2.8706 8.6254 1.1580 Depolar (P) -- 0.7045 0.7500 0.5270 Depolar (U) -- 0.8266 0.8571 0.6903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.04 0.14 -0.07 0.07 -0.09 0.00 0.06 2 6 0.14 0.00 -0.01 0.24 -0.05 0.06 0.07 0.00 0.09 3 6 0.14 0.00 -0.01 -0.24 -0.05 -0.06 0.07 0.00 0.09 4 6 -0.11 0.00 -0.04 -0.14 -0.07 -0.07 -0.09 0.00 0.06 5 6 -0.08 -0.02 -0.07 -0.07 0.03 -0.10 0.06 0.03 -0.16 6 6 -0.04 0.00 -0.03 -0.08 0.09 -0.04 0.07 -0.01 -0.15 7 8 -0.06 0.00 0.05 0.00 0.07 0.00 0.29 0.00 -0.02 8 6 -0.04 0.00 -0.03 0.08 0.09 0.04 0.07 0.01 -0.15 9 6 -0.08 0.02 -0.07 0.07 0.03 0.10 0.06 -0.03 -0.16 10 6 -0.04 -0.01 0.12 0.08 -0.12 -0.01 -0.14 -0.01 0.02 11 6 -0.04 0.01 0.12 -0.08 -0.12 0.01 -0.14 0.01 0.02 12 1 -0.15 0.00 -0.05 0.03 -0.07 0.05 -0.11 0.00 0.08 13 1 0.50 0.00 0.02 0.49 -0.01 0.11 0.35 -0.01 0.11 14 1 0.50 0.00 0.02 -0.49 -0.01 -0.11 0.35 0.01 0.11 15 1 -0.15 0.00 -0.05 -0.03 -0.07 -0.05 -0.11 0.00 0.08 16 1 -0.07 0.01 -0.05 -0.05 -0.06 -0.13 0.26 0.08 -0.12 17 8 0.10 0.05 -0.02 -0.08 0.07 0.09 -0.13 -0.15 0.12 18 8 0.10 -0.05 -0.02 0.08 0.07 -0.09 -0.13 0.15 0.12 19 1 -0.07 -0.01 -0.05 0.05 -0.06 0.13 0.26 -0.08 -0.12 20 1 0.16 0.00 0.14 0.03 -0.11 -0.02 -0.22 0.01 0.01 21 1 -0.14 0.01 0.28 0.15 -0.06 -0.07 -0.09 0.00 -0.05 22 1 0.16 0.00 0.14 -0.03 -0.11 0.02 -0.22 -0.01 0.01 23 1 -0.14 -0.01 0.28 -0.15 -0.06 0.07 -0.09 0.00 -0.05 10 11 12 A A A Frequencies -- 565.5933 645.9707 647.4129 Red. masses -- 4.6901 6.9540 4.4271 Frc consts -- 0.8840 1.7097 1.0933 IR Inten -- 1.5063 6.3462 10.5862 Raman Activ -- 0.8697 7.3048 2.2390 Depolar (P) -- 0.7500 0.0842 0.7500 Depolar (U) -- 0.8571 0.1554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.11 0.06 0.21 0.06 0.07 -0.09 0.12 2 6 0.16 0.13 -0.08 0.00 0.00 0.24 -0.06 -0.04 0.09 3 6 -0.16 0.13 0.08 0.00 0.00 0.24 0.06 -0.04 -0.09 4 6 -0.03 0.06 0.11 0.06 -0.21 0.06 -0.07 -0.09 -0.12 5 6 -0.03 0.09 0.13 -0.07 -0.02 -0.21 -0.10 -0.05 0.11 6 6 0.02 -0.09 0.11 -0.14 0.02 -0.15 -0.03 0.00 0.26 7 8 0.00 -0.07 0.00 -0.12 0.00 0.13 0.00 0.00 0.00 8 6 -0.02 -0.09 -0.11 -0.14 -0.02 -0.15 0.03 0.00 -0.25 9 6 0.03 0.09 -0.13 -0.07 0.02 -0.21 0.10 -0.05 -0.11 10 6 0.06 -0.13 -0.04 0.18 0.04 -0.09 0.03 0.04 0.00 11 6 -0.06 -0.13 0.04 0.18 -0.04 -0.09 -0.03 0.04 0.00 12 1 -0.12 0.07 0.01 0.09 0.21 0.04 0.13 -0.09 0.09 13 1 0.34 0.04 -0.12 -0.13 -0.15 0.13 -0.15 0.07 0.15 14 1 -0.34 0.04 0.12 -0.12 0.15 0.12 0.15 0.07 -0.15 15 1 0.12 0.07 -0.01 0.09 -0.21 0.04 -0.13 -0.09 -0.09 16 1 -0.12 0.26 0.20 0.12 0.14 -0.12 -0.38 0.07 0.14 17 8 0.11 -0.02 -0.10 0.02 0.05 0.05 -0.01 0.10 -0.07 18 8 -0.11 -0.02 0.10 0.02 -0.05 0.05 0.01 0.10 0.07 19 1 0.12 0.26 -0.20 0.12 -0.14 -0.12 0.38 0.07 -0.14 20 1 0.18 -0.12 -0.03 -0.02 -0.03 -0.08 -0.16 0.07 -0.03 21 1 -0.01 -0.11 0.07 0.19 -0.08 -0.17 0.17 0.05 -0.19 22 1 -0.18 -0.12 0.03 -0.02 0.03 -0.08 0.16 0.07 0.03 23 1 0.01 -0.11 -0.07 0.19 0.08 -0.17 -0.17 0.05 0.19 13 14 15 A A A Frequencies -- 679.7295 695.1816 723.1380 Red. masses -- 13.3257 4.4991 5.4646 Frc consts -- 3.6275 1.2811 1.6836 IR Inten -- 0.2315 1.2586 0.3920 Raman Activ -- 5.4112 3.0227 2.8060 Depolar (P) -- 0.2371 0.7500 0.7500 Depolar (U) -- 0.3833 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.13 -0.03 -0.08 0.05 0.07 0.06 2 6 0.01 0.00 -0.02 -0.16 0.12 -0.11 -0.10 -0.11 0.06 3 6 0.01 0.00 -0.02 0.16 0.12 0.11 0.10 -0.11 -0.06 4 6 0.02 0.05 0.01 -0.13 -0.03 0.08 -0.05 0.07 -0.06 5 6 -0.04 0.13 0.00 -0.06 -0.09 0.03 -0.14 0.24 -0.09 6 6 -0.02 0.41 -0.04 -0.11 0.03 -0.09 -0.14 -0.09 -0.11 7 8 0.28 0.00 -0.11 0.00 0.02 0.00 0.00 -0.13 0.00 8 6 -0.02 -0.41 -0.04 0.11 0.03 0.09 0.14 -0.09 0.11 9 6 -0.04 -0.13 0.00 0.06 -0.09 -0.03 0.14 0.24 0.09 10 6 -0.03 0.00 0.02 0.16 -0.10 -0.08 0.01 -0.03 0.02 11 6 -0.03 0.00 0.02 -0.16 -0.10 0.08 -0.01 -0.03 -0.02 12 1 0.09 -0.05 0.05 0.08 -0.03 0.12 -0.14 0.07 -0.16 13 1 0.01 0.03 0.00 -0.40 0.06 -0.18 -0.23 -0.08 0.06 14 1 0.01 -0.03 0.00 0.40 0.06 0.18 0.23 -0.08 -0.06 15 1 0.09 0.05 0.05 -0.08 -0.03 -0.12 0.14 0.07 0.16 16 1 0.13 -0.02 -0.05 0.14 -0.08 0.06 -0.19 0.23 -0.10 17 8 -0.10 0.46 0.08 0.00 0.06 0.05 0.14 -0.01 -0.02 18 8 -0.10 -0.46 0.08 0.00 0.06 -0.05 -0.14 -0.01 0.02 19 1 0.13 0.02 -0.05 -0.14 -0.08 -0.06 0.19 0.23 0.10 20 1 -0.01 0.01 0.01 0.16 -0.01 -0.12 -0.22 -0.04 0.00 21 1 -0.01 0.02 0.01 0.21 -0.04 -0.12 0.12 -0.06 -0.15 22 1 -0.01 -0.01 0.01 -0.16 -0.01 0.12 0.22 -0.04 0.00 23 1 -0.01 -0.02 0.01 -0.21 -0.04 0.12 -0.12 -0.06 0.15 16 17 18 A A A Frequencies -- 757.7244 835.6499 845.3816 Red. masses -- 5.1249 1.6850 4.7483 Frc consts -- 1.7337 0.6933 1.9994 IR Inten -- 14.3224 35.8513 13.0808 Raman Activ -- 4.4636 8.1324 0.3222 Depolar (P) -- 0.1431 0.0504 0.7500 Depolar (U) -- 0.2504 0.0959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.26 -0.09 -0.04 -0.06 0.02 0.05 -0.07 0.04 2 6 -0.06 0.00 0.09 -0.11 0.00 0.00 -0.05 0.01 0.09 3 6 -0.06 0.00 0.09 -0.11 0.00 0.00 0.05 0.01 -0.09 4 6 -0.07 -0.26 -0.09 -0.04 0.06 0.02 -0.05 -0.07 -0.04 5 6 -0.09 -0.05 0.04 0.03 0.02 -0.01 0.08 0.14 -0.03 6 6 0.13 0.01 0.16 0.00 0.00 0.03 0.23 0.01 0.01 7 8 0.14 0.00 -0.15 -0.02 0.00 0.00 0.00 0.10 0.00 8 6 0.13 -0.01 0.16 0.00 0.00 0.03 -0.23 0.01 -0.01 9 6 -0.09 0.05 0.04 0.03 -0.02 -0.01 -0.08 0.14 0.03 10 6 0.03 0.07 -0.04 0.09 -0.05 -0.02 0.19 -0.02 -0.06 11 6 0.03 -0.07 -0.04 0.09 0.05 -0.02 -0.19 -0.02 0.06 12 1 -0.06 0.26 -0.16 -0.09 -0.06 0.05 -0.12 -0.07 -0.02 13 1 0.31 -0.18 0.01 0.60 0.03 0.09 -0.17 0.15 0.18 14 1 0.31 0.18 0.01 0.60 -0.03 0.09 0.17 0.15 -0.18 15 1 -0.06 -0.26 -0.16 -0.09 0.06 0.05 0.12 -0.07 0.02 16 1 -0.23 0.00 0.06 -0.01 0.01 -0.02 0.10 0.22 0.00 17 8 -0.02 -0.01 -0.05 0.00 0.01 0.00 -0.02 -0.13 -0.02 18 8 -0.02 0.01 -0.05 0.00 -0.01 0.00 0.02 -0.13 0.02 19 1 -0.23 0.00 0.06 -0.01 -0.01 -0.02 -0.10 0.22 0.00 20 1 0.11 -0.06 0.02 -0.08 0.04 -0.07 0.13 0.09 -0.11 21 1 -0.11 0.01 0.13 0.15 -0.15 -0.17 0.32 0.10 -0.17 22 1 0.11 0.06 0.02 -0.08 -0.04 -0.07 -0.13 0.09 0.11 23 1 -0.11 -0.01 0.13 0.15 0.15 -0.17 -0.32 0.10 0.17 19 20 21 A A A Frequencies -- 870.1510 900.5397 919.8550 Red. masses -- 2.3877 3.4971 1.8596 Frc consts -- 1.0652 1.6709 0.9271 IR Inten -- 5.8955 15.9182 27.3570 Raman Activ -- 3.9056 12.6607 2.2510 Depolar (P) -- 0.3508 0.0432 0.0270 Depolar (U) -- 0.5194 0.0829 0.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 0.00 -0.12 0.00 0.04 -0.03 -0.02 2 6 0.00 0.00 -0.05 0.07 -0.01 0.11 -0.05 -0.01 0.05 3 6 0.00 0.00 -0.05 0.07 0.01 0.11 -0.05 0.01 0.05 4 6 0.07 -0.06 0.00 0.00 0.12 0.00 0.04 0.03 -0.02 5 6 0.05 0.03 -0.09 -0.08 0.07 -0.15 0.09 0.05 -0.05 6 6 0.02 0.00 0.08 0.07 -0.01 0.15 0.01 0.00 0.04 7 8 -0.08 0.00 0.00 0.00 0.00 -0.08 -0.08 0.00 0.02 8 6 0.02 0.00 0.08 0.07 0.01 0.15 0.01 0.00 0.04 9 6 0.05 -0.03 -0.09 -0.08 -0.07 -0.15 0.09 -0.05 -0.05 10 6 -0.06 0.11 0.11 0.02 -0.11 0.00 -0.07 0.05 -0.06 11 6 -0.06 -0.11 0.11 0.02 0.11 0.00 -0.07 -0.05 -0.06 12 1 0.21 0.06 -0.02 -0.10 -0.12 0.06 0.18 -0.03 0.00 13 1 0.11 0.00 -0.05 -0.37 0.01 0.09 0.22 -0.02 0.07 14 1 0.11 0.00 -0.05 -0.37 -0.01 0.09 0.22 0.02 0.07 15 1 0.21 -0.06 -0.02 -0.10 0.12 0.06 0.18 0.03 0.00 16 1 -0.02 0.15 -0.04 -0.33 0.28 -0.09 0.06 0.11 -0.03 17 8 -0.02 0.02 -0.01 -0.01 0.00 -0.04 -0.01 0.01 0.00 18 8 -0.02 -0.02 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 0.00 19 1 -0.02 -0.15 -0.04 -0.33 -0.28 -0.09 0.06 -0.11 -0.03 20 1 -0.38 0.35 -0.01 0.00 -0.02 -0.03 0.26 -0.25 0.08 21 1 0.07 -0.13 -0.25 0.07 -0.09 -0.05 -0.14 0.38 0.25 22 1 -0.38 -0.35 -0.01 0.00 0.02 -0.03 0.26 0.25 0.08 23 1 0.07 0.13 -0.25 0.07 0.09 -0.05 -0.14 -0.38 0.25 22 23 24 A A A Frequencies -- 928.8956 966.8727 1003.9270 Red. masses -- 3.1110 3.2890 3.2076 Frc consts -- 1.5816 1.8116 1.9047 IR Inten -- 4.6116 1.7866 7.0940 Raman Activ -- 1.1717 3.9605 0.1085 Depolar (P) -- 0.7500 0.7490 0.7500 Depolar (U) -- 0.8571 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.04 0.07 -0.11 -0.02 0.11 0.02 0.01 2 6 -0.02 -0.05 -0.14 -0.04 -0.02 0.06 0.00 -0.01 0.02 3 6 0.02 -0.05 0.14 -0.04 0.02 0.06 0.00 -0.01 -0.02 4 6 -0.08 0.14 -0.04 0.07 0.11 -0.02 -0.11 0.02 -0.01 5 6 -0.06 -0.02 -0.10 -0.17 0.07 0.05 -0.02 -0.01 0.18 6 6 0.11 0.01 0.08 -0.03 -0.03 -0.07 0.02 -0.01 -0.11 7 8 0.00 0.08 0.00 0.11 0.00 -0.02 0.00 0.16 0.00 8 6 -0.11 0.01 -0.08 -0.03 0.03 -0.07 -0.02 -0.01 0.11 9 6 0.06 -0.02 0.10 -0.17 -0.07 0.05 0.02 -0.01 -0.18 10 6 -0.01 -0.05 0.03 0.01 0.16 0.01 -0.07 -0.01 0.11 11 6 0.01 -0.05 -0.03 0.01 -0.16 0.01 0.07 -0.01 -0.11 12 1 0.11 0.14 0.09 0.37 -0.12 -0.10 0.30 0.02 -0.01 13 1 -0.12 -0.30 -0.32 0.17 0.04 0.13 0.04 0.00 0.04 14 1 0.12 -0.30 0.32 0.17 -0.04 0.13 -0.04 0.00 -0.04 15 1 -0.11 0.14 -0.09 0.37 0.12 -0.10 -0.30 0.02 0.01 16 1 -0.24 -0.15 -0.17 -0.32 -0.06 -0.02 0.10 0.21 0.28 17 8 -0.03 -0.03 -0.02 0.04 -0.04 0.00 0.00 -0.07 0.02 18 8 0.03 -0.03 0.02 0.04 0.04 0.00 0.00 -0.07 -0.02 19 1 0.24 -0.15 0.17 -0.32 0.06 -0.02 -0.10 0.21 -0.28 20 1 -0.15 -0.13 0.05 0.04 0.24 -0.02 -0.37 -0.09 0.11 21 1 0.02 -0.09 -0.03 0.05 0.13 -0.06 0.04 -0.09 -0.11 22 1 0.15 -0.13 -0.05 0.04 -0.24 -0.02 0.37 -0.09 -0.11 23 1 -0.02 -0.09 0.03 0.05 -0.13 -0.06 -0.04 -0.09 0.11 25 26 27 A A A Frequencies -- 1011.9725 1070.7798 1083.4527 Red. masses -- 2.5830 2.2348 3.1383 Frc consts -- 1.5585 1.5097 2.1705 IR Inten -- 3.2455 27.6884 64.8885 Raman Activ -- 5.7510 1.3889 0.4694 Depolar (P) -- 0.4184 0.7500 0.7500 Depolar (U) -- 0.5900 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.16 0.05 0.05 -0.10 -0.14 -0.03 0.04 2 6 0.00 0.04 -0.14 -0.01 0.00 0.12 -0.01 0.00 -0.05 3 6 0.00 -0.04 -0.14 0.01 0.00 -0.12 0.01 0.00 0.05 4 6 0.01 -0.07 0.16 -0.05 0.05 0.10 0.14 -0.03 -0.04 5 6 -0.09 0.09 -0.01 -0.07 -0.03 -0.04 -0.13 -0.02 0.03 6 6 0.00 -0.02 0.01 0.00 -0.03 0.03 -0.05 -0.06 -0.05 7 8 0.04 0.00 -0.02 0.00 0.11 0.00 0.00 0.23 0.00 8 6 0.00 0.02 0.01 0.00 -0.03 -0.03 0.05 -0.06 0.05 9 6 -0.09 -0.09 -0.01 0.07 -0.03 0.04 0.13 -0.02 -0.03 10 6 0.02 -0.01 -0.03 -0.06 -0.03 -0.07 0.04 0.04 -0.03 11 6 0.02 0.01 -0.03 0.06 -0.03 0.07 -0.04 0.04 0.03 12 1 0.10 0.08 0.41 0.16 0.03 -0.30 -0.39 -0.03 0.12 13 1 0.08 0.09 -0.11 -0.17 0.17 0.22 0.22 -0.06 -0.07 14 1 0.08 -0.09 -0.11 0.17 0.17 -0.22 -0.22 -0.06 0.07 15 1 0.10 -0.08 0.41 -0.16 0.03 0.30 0.39 -0.03 -0.12 16 1 -0.05 0.32 0.09 -0.15 -0.06 -0.06 -0.37 -0.06 0.00 17 8 0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.06 0.01 18 8 0.02 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.06 -0.01 19 1 -0.05 -0.32 0.09 0.15 -0.06 0.06 0.37 -0.06 0.00 20 1 0.01 -0.26 0.07 0.25 -0.07 -0.03 0.12 0.12 -0.06 21 1 0.01 0.14 0.08 -0.27 -0.09 0.21 0.05 0.10 -0.01 22 1 0.01 0.26 0.07 -0.25 -0.07 0.03 -0.12 0.12 0.06 23 1 0.01 -0.14 0.08 0.27 -0.09 -0.21 -0.05 0.10 0.01 28 29 30 A A A Frequencies -- 1112.7394 1121.0962 1152.2308 Red. masses -- 5.2486 3.2623 2.4336 Frc consts -- 3.8289 2.4158 1.9036 IR Inten -- 6.1588 3.0685 7.7006 Raman Activ -- 0.1371 10.3850 11.3267 Depolar (P) -- 0.7500 0.7494 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.28 0.03 -0.18 -0.05 0.06 -0.07 0.03 -0.09 2 6 -0.02 -0.12 0.15 0.05 0.00 -0.02 0.01 -0.01 0.03 3 6 0.02 -0.12 -0.15 0.05 0.00 -0.02 0.01 0.01 0.03 4 6 0.08 0.28 -0.03 -0.18 0.05 0.06 -0.07 -0.03 -0.09 5 6 0.06 -0.12 0.13 0.05 0.00 -0.02 0.05 0.19 0.08 6 6 0.00 0.03 -0.04 0.02 0.00 0.04 -0.03 -0.01 -0.03 7 8 0.00 -0.06 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 8 6 0.00 0.03 0.04 0.02 0.00 0.04 -0.03 0.01 -0.03 9 6 -0.06 -0.12 -0.13 0.05 0.00 -0.02 0.05 -0.19 0.08 10 6 0.16 -0.06 -0.05 0.10 0.21 -0.05 0.01 -0.03 0.00 11 6 -0.16 -0.06 0.05 0.10 -0.21 -0.05 0.01 0.03 0.00 12 1 -0.17 0.29 -0.01 -0.29 -0.05 0.02 0.13 0.03 -0.03 13 1 0.19 -0.12 0.16 -0.22 0.14 0.05 -0.06 -0.15 -0.07 14 1 -0.19 -0.12 -0.16 -0.22 -0.14 0.05 -0.06 0.15 -0.07 15 1 0.17 0.29 0.01 -0.29 0.05 0.02 0.13 -0.03 -0.03 16 1 0.01 -0.26 0.07 0.19 0.15 0.06 0.09 0.43 0.18 17 8 -0.01 0.03 0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 18 8 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 19 1 -0.01 -0.26 -0.07 0.19 -0.15 0.06 0.09 -0.43 0.18 20 1 0.01 -0.04 -0.07 0.18 0.28 -0.07 0.05 0.15 -0.07 21 1 0.18 -0.07 -0.08 0.09 0.22 -0.05 -0.15 -0.33 0.04 22 1 -0.01 -0.04 0.07 0.18 -0.28 -0.07 0.05 -0.15 -0.07 23 1 -0.18 -0.07 0.08 0.09 -0.22 -0.05 -0.15 0.33 0.04 31 32 33 A A A Frequencies -- 1161.7408 1203.6621 1218.9595 Red. masses -- 1.4756 2.6965 2.8146 Frc consts -- 1.1734 2.3018 2.4641 IR Inten -- 0.2504 80.2814 157.2703 Raman Activ -- 0.5784 1.1491 0.8751 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 -0.04 -0.02 -0.11 -0.03 0.01 -0.08 2 6 -0.13 0.01 -0.01 0.04 0.03 0.01 0.04 0.02 0.01 3 6 0.13 0.01 0.01 -0.04 0.03 -0.01 -0.04 0.02 -0.01 4 6 -0.02 -0.01 0.04 0.04 -0.02 0.11 0.03 0.01 0.08 5 6 -0.01 0.00 -0.04 -0.13 -0.05 0.00 0.08 0.00 -0.07 6 6 0.01 0.00 0.02 0.11 0.08 -0.05 -0.11 -0.10 0.10 7 8 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 8 6 -0.01 0.00 -0.02 -0.11 0.08 0.05 0.11 -0.10 -0.10 9 6 0.01 0.00 0.04 0.13 -0.05 0.00 -0.08 0.00 0.07 10 6 0.00 -0.01 0.02 0.02 0.01 0.11 0.07 0.00 0.11 11 6 0.00 -0.01 -0.02 -0.02 0.01 -0.11 -0.07 0.00 -0.11 12 1 0.07 -0.01 -0.11 -0.20 -0.03 -0.36 -0.07 0.01 -0.24 13 1 0.66 0.05 0.09 -0.11 0.14 0.07 -0.14 0.06 0.02 14 1 -0.66 0.05 -0.09 0.11 0.14 -0.07 0.14 0.06 -0.02 15 1 -0.07 -0.01 0.11 0.20 -0.03 0.36 0.07 0.01 0.24 16 1 0.04 0.00 -0.03 -0.27 -0.08 -0.02 0.30 -0.16 -0.11 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 19 1 -0.04 0.00 0.03 0.27 -0.08 0.02 -0.30 -0.16 0.11 20 1 -0.06 -0.01 0.01 -0.24 0.14 0.03 -0.29 0.10 0.04 21 1 0.02 -0.04 -0.03 0.16 -0.11 -0.17 0.23 -0.13 -0.21 22 1 0.06 -0.01 -0.01 0.24 0.14 -0.03 0.29 0.10 -0.04 23 1 -0.02 -0.04 0.03 -0.16 -0.11 0.17 -0.23 -0.13 0.21 34 35 36 A A A Frequencies -- 1273.7170 1286.5142 1316.5142 Red. masses -- 1.0947 1.6487 2.5321 Frc consts -- 1.0464 1.6077 2.5857 IR Inten -- 6.7379 72.7435 199.2162 Raman Activ -- 1.0200 4.3372 3.3534 Depolar (P) -- 0.6190 0.7402 0.6412 Depolar (U) -- 0.7646 0.8507 0.7814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.05 -0.02 -0.01 0.07 -0.01 0.00 2 6 0.00 0.01 -0.01 -0.01 -0.03 0.00 -0.02 -0.01 0.00 3 6 0.00 -0.01 -0.01 -0.01 0.03 0.00 -0.02 0.01 0.00 4 6 0.01 -0.01 0.00 0.05 0.02 -0.01 0.07 0.01 0.00 5 6 0.00 -0.03 0.00 0.02 -0.04 0.00 -0.09 0.00 0.03 6 6 -0.04 -0.02 0.01 -0.11 -0.05 0.02 0.17 0.08 -0.08 7 8 0.03 0.00 -0.01 0.09 0.00 -0.03 -0.12 0.00 0.05 8 6 -0.04 0.02 0.01 -0.11 0.05 0.02 0.17 -0.08 -0.08 9 6 0.00 0.03 0.00 0.02 0.04 0.00 -0.09 0.00 0.03 10 6 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.02 -0.02 0.01 11 6 0.00 0.01 0.00 -0.02 0.01 0.02 -0.02 0.02 0.01 12 1 0.02 0.00 -0.37 -0.31 -0.01 -0.06 -0.37 0.00 -0.18 13 1 -0.01 0.41 0.27 0.05 -0.35 -0.21 0.06 -0.08 -0.04 14 1 -0.01 -0.41 0.27 0.05 0.35 -0.21 0.06 0.08 -0.04 15 1 0.02 0.00 -0.37 -0.31 0.01 -0.06 -0.37 0.00 -0.18 16 1 0.11 0.27 0.14 -0.02 0.31 0.15 0.15 0.35 0.20 17 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.02 -0.02 0.01 18 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.02 0.01 19 1 0.11 -0.27 0.14 -0.02 -0.31 0.15 0.15 -0.35 0.20 20 1 -0.07 -0.12 0.04 0.03 0.07 -0.01 0.09 0.15 -0.04 21 1 -0.02 -0.04 0.01 0.14 0.23 -0.06 0.10 0.16 -0.04 22 1 -0.07 0.12 0.04 0.03 -0.07 -0.01 0.09 -0.15 -0.04 23 1 -0.02 0.04 0.01 0.14 -0.23 -0.06 0.10 -0.16 -0.04 37 38 39 A A A Frequencies -- 1331.9784 1365.8606 1387.6604 Red. masses -- 1.2127 1.3487 1.3276 Frc consts -- 1.2676 1.4824 1.5062 IR Inten -- 7.7314 12.5274 4.9746 Raman Activ -- 12.0494 3.3760 10.2668 Depolar (P) -- 0.5537 0.4023 0.7500 Depolar (U) -- 0.7128 0.5737 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.03 -0.01 0.03 -0.05 -0.06 -0.02 0.02 2 6 -0.01 0.05 0.01 0.01 0.02 0.01 0.00 0.01 -0.03 3 6 -0.01 -0.05 0.01 0.01 -0.02 0.01 0.00 0.01 0.03 4 6 0.05 -0.03 -0.03 -0.01 -0.03 -0.05 0.06 -0.02 -0.02 5 6 0.01 -0.01 0.00 0.05 0.06 0.03 0.07 0.03 0.01 6 6 -0.02 -0.01 0.00 0.00 0.01 -0.04 -0.02 0.00 -0.03 7 8 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 8 6 -0.02 0.01 0.00 0.00 -0.01 -0.04 0.02 0.00 0.03 9 6 0.01 0.01 0.00 0.05 -0.06 0.03 -0.07 0.03 -0.01 10 6 -0.04 -0.02 -0.01 0.01 0.00 0.03 0.05 -0.01 0.00 11 6 -0.04 0.02 -0.01 0.01 0.00 0.03 -0.05 -0.01 0.00 12 1 -0.19 0.05 0.33 -0.23 0.05 0.04 0.49 -0.04 -0.16 13 1 0.02 0.27 0.16 -0.04 0.17 0.10 0.00 0.04 -0.01 14 1 0.02 -0.27 0.16 -0.04 -0.17 0.10 0.00 0.04 0.01 15 1 -0.19 -0.05 0.33 -0.23 -0.05 0.04 -0.49 -0.04 0.16 16 1 -0.06 0.00 0.00 -0.39 -0.04 -0.06 -0.42 -0.06 -0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.06 0.00 0.00 -0.39 0.04 -0.06 0.42 -0.06 0.07 20 1 0.27 0.37 -0.13 -0.19 -0.16 0.08 0.00 0.02 -0.02 21 1 -0.08 -0.04 0.04 0.24 0.31 -0.11 -0.02 -0.17 0.00 22 1 0.27 -0.37 -0.13 -0.19 0.16 0.08 0.00 0.02 0.02 23 1 -0.08 0.04 0.04 0.24 -0.31 -0.11 0.02 -0.17 0.00 40 41 42 A A A Frequencies -- 1389.6929 1411.0436 1414.8759 Red. masses -- 1.3009 1.3098 1.4139 Frc consts -- 1.4803 1.5366 1.6676 IR Inten -- 2.6028 0.0104 3.9442 Raman Activ -- 12.7980 3.9195 0.9446 Depolar (P) -- 0.7500 0.7500 0.5201 Depolar (U) -- 0.8571 0.8571 0.6843 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 0.07 0.00 0.00 0.01 0.02 -0.04 2 6 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.06 -0.01 -0.02 -0.07 0.00 0.00 0.01 -0.02 -0.04 5 6 0.06 0.02 0.05 0.05 0.03 0.03 -0.06 0.08 0.00 6 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.05 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.02 0.05 9 6 -0.06 0.02 -0.05 -0.05 0.03 -0.03 -0.06 -0.08 0.00 10 6 -0.04 0.00 -0.03 -0.02 -0.01 0.06 -0.01 -0.03 0.02 11 6 0.04 0.00 0.03 0.02 -0.01 -0.06 -0.01 0.03 0.02 12 1 -0.26 -0.02 -0.30 -0.23 0.01 0.16 -0.09 0.02 -0.02 13 1 0.01 0.06 0.01 0.01 0.00 0.01 -0.01 0.05 0.04 14 1 -0.01 0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 0.04 15 1 0.26 -0.02 0.30 0.23 0.01 -0.16 -0.09 -0.02 -0.02 16 1 -0.17 -0.35 -0.12 -0.16 -0.21 -0.09 0.54 -0.26 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 19 1 0.17 -0.35 0.12 0.16 -0.21 0.09 0.54 0.26 -0.10 20 1 -0.06 -0.26 0.07 0.19 0.44 -0.09 -0.01 0.02 0.00 21 1 0.08 0.28 -0.02 -0.12 -0.28 0.03 0.19 0.22 -0.10 22 1 0.06 -0.26 -0.07 -0.19 0.44 0.09 -0.01 -0.02 0.00 23 1 -0.08 0.28 0.02 0.12 -0.28 -0.03 0.19 -0.22 -0.10 43 44 45 A A A Frequencies -- 1456.9175 1484.6727 1490.1426 Red. masses -- 1.4608 1.3057 1.3649 Frc consts -- 1.8269 1.6957 1.7856 IR Inten -- 0.3285 0.0556 3.4581 Raman Activ -- 1.4977 0.2898 3.9840 Depolar (P) -- 0.7500 0.7500 0.7356 Depolar (U) -- 0.8571 0.8571 0.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.01 0.01 -0.10 -0.07 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 4 6 -0.04 0.01 0.02 0.01 0.01 0.10 -0.07 -0.01 -0.04 5 6 0.09 -0.07 -0.06 0.01 0.03 -0.01 0.00 -0.07 0.01 6 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 -0.09 -0.07 0.06 -0.01 0.03 0.01 0.00 0.07 0.01 10 6 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.07 0.02 11 6 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.07 0.02 12 1 -0.23 0.02 -0.03 0.10 0.03 0.51 0.47 0.00 0.14 13 1 0.00 0.00 0.00 -0.02 0.22 0.18 -0.02 0.02 0.01 14 1 0.00 0.00 0.00 0.02 0.22 -0.18 -0.02 -0.02 0.01 15 1 0.23 0.02 0.03 -0.10 0.03 -0.51 0.47 0.00 0.14 16 1 -0.38 0.50 0.14 -0.17 -0.11 -0.08 0.03 0.17 0.11 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.38 0.50 -0.14 0.17 -0.11 0.08 0.03 -0.17 0.11 20 1 -0.02 -0.03 0.02 -0.07 -0.10 0.04 0.09 0.15 -0.05 21 1 0.04 0.07 -0.03 0.14 0.21 -0.08 0.25 0.29 -0.13 22 1 0.02 -0.03 -0.02 0.07 -0.10 -0.04 0.09 -0.15 -0.05 23 1 -0.04 0.07 0.03 -0.14 0.21 0.08 0.25 -0.29 -0.13 46 47 48 A A A Frequencies -- 1492.9323 1516.8324 1537.0358 Red. masses -- 1.3411 1.4888 1.5508 Frc consts -- 1.7611 2.0182 2.1587 IR Inten -- 0.2546 2.8292 4.8196 Raman Activ -- 0.0232 0.4421 0.3072 Depolar (P) -- 0.7500 0.5985 0.7500 Depolar (U) -- 0.8571 0.7488 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.02 0.04 0.11 -0.01 0.04 0.06 2 6 0.00 0.03 0.05 0.00 -0.01 -0.02 0.01 -0.06 -0.11 3 6 0.00 0.03 -0.05 0.00 0.01 -0.02 -0.01 -0.06 0.11 4 6 0.02 0.01 0.01 -0.02 -0.04 0.11 0.01 0.04 -0.06 5 6 0.00 0.00 0.00 0.03 0.05 -0.01 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.05 -0.01 0.01 -0.02 0.00 10 6 -0.06 -0.08 0.03 -0.02 -0.06 -0.01 -0.03 -0.05 0.01 11 6 0.06 -0.08 -0.03 -0.02 0.06 -0.01 0.03 -0.05 -0.01 12 1 0.17 0.00 -0.08 0.05 0.02 -0.47 0.03 0.04 -0.18 13 1 0.02 -0.25 -0.15 0.00 -0.02 -0.04 -0.03 0.49 0.26 14 1 -0.02 -0.25 0.15 0.00 0.02 -0.04 0.03 0.49 -0.26 15 1 -0.17 0.00 0.08 0.05 -0.02 -0.47 -0.03 0.04 0.18 16 1 -0.02 0.00 -0.01 -0.21 -0.16 -0.12 0.12 0.09 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.00 0.01 -0.21 0.16 -0.12 -0.12 0.09 -0.05 20 1 0.19 0.28 -0.09 0.23 0.29 -0.12 0.13 0.24 -0.08 21 1 0.25 0.40 -0.13 0.05 0.12 0.00 0.06 0.14 0.00 22 1 -0.19 0.28 0.09 0.23 -0.29 -0.12 -0.13 0.24 0.08 23 1 -0.25 0.40 0.13 0.05 -0.12 0.00 -0.06 0.14 0.00 49 50 51 A A A Frequencies -- 1650.4281 1670.6963 1832.7475 Red. masses -- 1.0759 1.0875 5.4604 Frc consts -- 1.7267 1.7885 10.8063 IR Inten -- 2.9046 5.9692 0.0137 Raman Activ -- 17.3970 11.6589 13.1475 Depolar (P) -- 0.7500 0.6367 0.1962 Depolar (U) -- 0.8571 0.7780 0.3280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 0.05 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 0.05 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.04 0.03 0.02 0.05 -0.03 -0.02 0.01 0.01 0.00 11 6 0.04 0.03 -0.02 0.05 0.03 -0.02 0.01 -0.01 0.00 12 1 0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.07 -0.29 13 1 0.00 0.02 0.01 0.00 0.00 0.01 0.04 -0.13 -0.43 14 1 0.00 0.02 -0.01 0.00 0.00 0.01 0.04 0.13 -0.43 15 1 -0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.07 -0.29 16 1 0.02 0.01 0.00 0.02 0.00 0.00 0.04 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 0.00 0.02 0.00 0.00 0.04 -0.01 0.01 20 1 0.43 -0.23 0.14 -0.42 0.23 -0.14 -0.06 0.00 0.00 21 1 0.16 -0.23 -0.41 -0.15 0.23 0.41 -0.02 0.00 0.04 22 1 -0.43 -0.22 -0.14 -0.42 -0.23 -0.14 -0.06 0.00 0.00 23 1 -0.16 -0.23 0.41 -0.15 -0.23 0.41 -0.02 0.00 0.04 52 53 54 A A A Frequencies -- 1988.3970 2079.2812 3215.5403 Red. masses -- 13.0843 12.7980 1.0639 Frc consts -- 30.4794 32.6001 6.4813 IR Inten -- 542.7757 136.7661 21.0557 Raman Activ -- 8.0058 16.5281 35.6383 Depolar (P) -- 0.7500 0.2226 0.7500 Depolar (U) -- 0.8571 0.3641 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.02 -0.04 -0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 6 6 -0.26 0.51 0.13 -0.22 0.55 0.11 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 8 6 0.26 0.51 -0.13 -0.22 -0.55 0.11 0.00 0.00 0.00 9 6 -0.02 -0.04 0.01 0.04 0.03 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.04 12 1 0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 -0.05 0.00 13 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.03 0.01 0.00 -0.03 0.01 0.00 0.00 -0.05 0.00 16 1 -0.04 0.04 0.01 -0.07 0.05 -0.01 0.00 -0.01 0.02 17 8 0.15 -0.35 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 18 8 -0.15 -0.35 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 19 1 0.04 0.04 -0.01 -0.07 -0.05 -0.01 0.00 -0.01 -0.02 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.22 0.60 21 1 0.01 0.01 0.00 -0.02 -0.02 0.01 -0.22 0.09 -0.17 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.22 -0.60 23 1 -0.01 0.01 0.00 -0.02 0.02 0.01 0.22 0.09 0.17 55 56 57 A A A Frequencies -- 3232.0204 3260.5727 3263.1253 Red. masses -- 1.0625 1.0972 1.0885 Frc consts -- 6.5391 6.8729 6.8287 IR Inten -- 40.9282 2.0375 0.7333 Raman Activ -- 117.6257 16.9677 63.4940 Depolar (P) -- 0.0796 0.7500 0.7500 Depolar (U) -- 0.1475 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.05 10 6 0.03 -0.03 -0.03 -0.04 0.01 -0.04 0.02 0.00 0.02 11 6 0.03 0.03 -0.03 0.04 0.01 0.04 -0.02 0.00 -0.02 12 1 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.07 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.07 0.00 16 1 0.00 0.01 -0.03 -0.03 -0.12 0.29 -0.05 -0.24 0.57 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.03 0.03 -0.12 -0.29 0.05 -0.24 -0.57 20 1 -0.04 0.21 0.57 -0.03 0.09 0.23 0.02 -0.05 -0.13 21 1 -0.26 0.11 -0.19 0.44 -0.20 0.30 -0.22 0.10 -0.15 22 1 -0.04 -0.21 0.57 0.03 0.09 -0.23 -0.02 -0.05 0.13 23 1 -0.26 -0.11 -0.19 -0.44 -0.20 -0.30 0.22 0.10 0.15 58 59 60 A A A Frequencies -- 3275.6299 3283.9746 3289.1469 Red. masses -- 1.0860 1.1017 1.0865 Frc consts -- 6.8657 7.0000 6.9254 IR Inten -- 0.0893 35.3641 24.0688 Raman Activ -- 71.7854 113.0791 1.4727 Depolar (P) -- 0.3166 0.7430 0.7500 Depolar (U) -- 0.4809 0.8525 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 0.00 -0.01 10 6 0.01 0.00 0.01 0.04 -0.01 0.05 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.00 12 1 -0.01 -0.23 0.01 0.00 -0.04 0.00 0.02 0.69 -0.03 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 15 1 -0.01 0.23 0.01 0.00 0.04 0.00 -0.02 0.69 0.03 16 1 -0.05 -0.25 0.59 0.01 0.08 -0.19 0.01 0.04 -0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 0.25 0.59 0.01 -0.08 -0.19 -0.01 0.04 0.09 20 1 0.01 -0.03 -0.08 0.03 -0.12 -0.31 0.00 0.01 0.03 21 1 -0.12 0.05 -0.08 -0.45 0.20 -0.31 -0.05 0.02 -0.03 22 1 0.01 0.03 -0.08 0.03 0.12 -0.31 0.00 0.01 -0.03 23 1 -0.12 -0.05 -0.08 -0.45 -0.20 -0.31 0.05 0.02 0.03 61 62 63 A A A Frequencies -- 3292.8215 3370.8249 3397.2389 Red. masses -- 1.0877 1.0860 1.1043 Frc consts -- 6.9484 7.2705 7.5091 IR Inten -- 2.2977 1.0387 9.7891 Raman Activ -- 180.5207 62.9769 129.0722 Depolar (P) -- 0.1682 0.7500 0.1468 Depolar (U) -- 0.2880 0.8571 0.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.66 -0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 13 1 0.00 -0.03 0.04 -0.06 -0.40 0.58 -0.06 -0.40 0.57 14 1 0.00 0.03 0.04 0.06 -0.40 -0.58 -0.06 0.40 0.57 15 1 0.02 -0.66 -0.02 0.00 -0.06 0.00 0.00 0.05 0.00 16 1 -0.01 -0.08 0.19 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.08 0.19 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.10 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.10 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1395.849601969.096392671.62558 X 0.99996 0.00000 -0.00923 Y 0.00000 1.00000 0.00000 Z 0.00923 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06205 0.04399 0.03242 Rotational constants (GHZ): 1.29293 0.91653 0.67552 Zero-point vibrational energy 525575.9 (Joules/Mol) 125.61565 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.79 217.88 244.78 282.50 370.90 (Kelvin) 493.66 592.94 600.15 689.99 813.76 929.41 931.48 977.98 1000.21 1040.43 1090.20 1202.31 1216.31 1251.95 1295.67 1323.46 1336.47 1391.11 1444.43 1456.00 1540.61 1558.84 1600.98 1613.01 1657.80 1671.48 1731.80 1753.81 1832.59 1851.00 1894.17 1916.42 1965.17 1996.53 1999.46 2030.17 2035.69 2096.18 2136.11 2143.98 2147.99 2182.38 2211.45 2374.60 2403.76 2636.91 2860.86 2991.62 4626.44 4650.15 4691.23 4694.90 4712.89 4724.90 4732.34 4737.63 4849.86 4887.86 Zero-point correction= 0.200181 (Hartree/Particle) Thermal correction to Energy= 0.208956 Thermal correction to Enthalpy= 0.209900 Thermal correction to Gibbs Free Energy= 0.165586 Sum of electronic and zero-point Energies= -605.521140 Sum of electronic and thermal Energies= -605.512365 Sum of electronic and thermal Enthalpies= -605.511421 Sum of electronic and thermal Free Energies= -605.555734 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.122 35.276 93.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.375 Vibrational 129.344 29.315 21.453 Vibration 1 0.597 1.973 4.447 Vibration 2 0.619 1.901 2.654 Vibration 3 0.625 1.879 2.434 Vibration 4 0.636 1.845 2.167 Vibration 5 0.667 1.750 1.677 Vibration 6 0.722 1.589 1.198 Vibration 7 0.776 1.444 0.919 Vibration 8 0.780 1.433 0.902 Vibration 9 0.836 1.295 0.711 Vibration 10 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.685014D-76 -76.164300 -175.374783 Total V=0 0.817529D+16 15.912503 36.639892 Vib (Bot) 0.756131D-90 -90.121403 -207.512199 Vib (Bot) 1 0.342309D+01 0.534419 1.230545 Vib (Bot) 2 0.133844D+01 0.126599 0.291505 Vib (Bot) 3 0.118451D+01 0.073537 0.169326 Vib (Bot) 4 0.101693D+01 0.007291 0.016788 Vib (Bot) 5 0.754268D+00 -0.122474 -0.282008 Vib (Bot) 6 0.540117D+00 -0.267512 -0.615969 Vib (Bot) 7 0.428622D+00 -0.367925 -0.847179 Vib (Bot) 8 0.421875D+00 -0.374816 -0.863045 Vib (Bot) 9 0.348877D+00 -0.457328 -1.053036 Vib (Bot) 10 0.273297D+00 -0.563366 -1.297198 Vib (V=0) 0.902403D+02 1.955400 4.502476 Vib (V=0) 1 0.395942D+01 0.597631 1.376097 Vib (V=0) 2 0.192878D+01 0.285284 0.656890 Vib (V=0) 3 0.178571D+01 0.251811 0.579817 Vib (V=0) 4 0.163320D+01 0.213040 0.490542 Vib (V=0) 5 0.140494D+01 0.147658 0.339996 Vib (V=0) 6 0.123602D+01 0.092026 0.211897 Vib (V=0) 7 0.115857D+01 0.063923 0.147188 Vib (V=0) 8 0.115420D+01 0.062281 0.143408 Vib (V=0) 9 0.110968D+01 0.045199 0.104076 Vib (V=0) 10 0.106982D+01 0.029309 0.067487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.970034D+06 5.986787 13.785087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010342 -0.000009679 -0.000045976 2 6 -0.000027033 0.000003752 0.000012160 3 6 -0.000024980 -0.000003296 0.000012155 4 6 -0.000013965 0.000011314 -0.000044395 5 6 0.000033963 0.000045968 0.000020985 6 6 0.000005151 0.000022795 0.000014233 7 8 -0.000009205 0.000000220 0.000010438 8 6 -0.000012827 -0.000024882 -0.000025264 9 6 0.000040517 -0.000045530 0.000033778 10 6 -0.000000698 -0.000000116 0.000001993 11 6 -0.000001824 -0.000001016 0.000000977 12 1 0.000004035 -0.000003635 0.000003812 13 1 0.000006334 -0.000001048 -0.000000752 14 1 0.000006017 0.000001085 -0.000000910 15 1 0.000003745 0.000003476 0.000004004 16 1 -0.000003449 -0.000004509 0.000001492 17 8 0.000001292 0.000004812 -0.000004601 18 8 0.000008226 -0.000003206 0.000010237 19 1 -0.000006815 0.000003582 0.000002655 20 1 0.000004367 0.000003580 -0.000002964 21 1 -0.000003293 -0.000000015 -0.000000824 22 1 0.000004476 -0.000003544 -0.000002813 23 1 -0.000003691 -0.000000108 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045976 RMS 0.000016072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00430 0.00621 0.01103 0.01226 Eigenvalues --- 0.01434 0.02246 0.02904 0.04700 0.04923 Eigenvalues --- 0.05455 0.05579 0.05597 0.05681 0.05856 Eigenvalues --- 0.06067 0.06099 0.06212 0.06825 0.07062 Eigenvalues --- 0.07311 0.07877 0.09446 0.10959 0.12241 Eigenvalues --- 0.13442 0.14341 0.15413 0.15863 0.16655 Eigenvalues --- 0.19544 0.20838 0.24113 0.25370 0.29237 Eigenvalues --- 0.29817 0.31528 0.33481 0.36393 0.39081 Eigenvalues --- 0.41147 0.42024 0.51615 0.52026 0.58761 Eigenvalues --- 0.60660 0.63469 0.68711 0.74853 0.78972 Eigenvalues --- 0.82950 0.83332 0.83842 0.87215 0.93173 Eigenvalues --- 0.96197 1.00369 1.01663 1.02775 1.08115 Eigenvalues --- 1.67282 2.01528 2.17701 Angle between quadratic step and forces= 69.69 degrees. Linear search not attempted -- first point. TrRot= 0.000013 -0.000002 0.000029 0.000001 0.000013 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.96501 -0.00001 0.00000 -0.00005 -0.00003 1.96498 Y1 -2.44466 -0.00001 0.00000 -0.00006 -0.00006 -2.44472 Z1 0.17473 -0.00005 0.00000 -0.00022 -0.00022 0.17451 X2 1.70475 -0.00003 0.00000 -0.00037 -0.00032 1.70442 Y2 -1.24679 0.00000 0.00000 0.00000 0.00000 -1.24678 Z2 2.76036 0.00001 0.00000 -0.00017 -0.00017 2.76019 X3 1.70473 -0.00002 0.00000 -0.00034 -0.00030 1.70443 Y3 1.24676 0.00000 0.00000 0.00001 0.00001 1.24676 Z3 2.76036 0.00001 0.00000 -0.00017 -0.00017 2.76019 X4 1.96502 -0.00001 0.00000 -0.00002 -0.00001 1.96500 Y4 2.44463 0.00001 0.00000 0.00007 0.00007 2.44470 Z4 0.17473 -0.00004 0.00000 -0.00022 -0.00022 0.17451 X5 -0.22409 0.00003 0.00000 0.00006 0.00005 -0.22405 Y5 1.45023 0.00005 0.00000 0.00010 0.00010 1.45033 Z5 -1.49960 0.00002 0.00000 -0.00004 -0.00001 -1.49961 X6 -2.75487 0.00001 0.00000 0.00011 0.00011 -2.75476 Y6 2.17442 0.00002 0.00000 0.00005 0.00004 2.17447 Z6 -0.36206 0.00001 0.00000 0.00017 0.00024 -0.36183 X7 -4.09788 -0.00001 0.00000 0.00010 0.00011 -4.09776 Y7 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 Z7 0.17200 0.00001 0.00000 0.00014 0.00022 0.17222 X8 -2.75486 -0.00001 0.00000 0.00007 0.00008 -2.75478 Y8 -2.17438 -0.00002 0.00000 -0.00005 -0.00006 -2.17444 Z8 -0.36191 -0.00003 0.00000 0.00002 0.00008 -0.36182 X9 -0.22412 0.00004 0.00000 0.00007 0.00006 -0.22406 Y9 -1.45026 -0.00005 0.00000 -0.00007 -0.00007 -1.45033 Z9 -1.49957 0.00003 0.00000 -0.00007 -0.00004 -1.49961 X10 4.45784 0.00000 0.00000 0.00004 0.00005 4.45789 Y10 -1.47508 0.00000 0.00000 -0.00001 0.00000 -1.47509 Z10 -1.02922 0.00000 0.00000 0.00005 0.00002 -1.02919 X11 4.45785 0.00000 0.00000 0.00005 0.00005 4.45790 Y11 1.47506 0.00000 0.00000 -0.00002 -0.00002 1.47504 Z11 -1.02920 0.00000 0.00000 0.00004 0.00001 -1.02920 X12 1.90614 0.00000 0.00000 0.00005 0.00007 1.90621 Y12 -4.48292 0.00000 0.00000 -0.00007 -0.00007 -4.48299 Z12 0.24822 0.00000 0.00000 -0.00012 -0.00012 0.24811 X13 1.54043 0.00001 0.00000 -0.00032 -0.00025 1.54018 Y13 -2.38351 0.00000 0.00000 -0.00001 -0.00001 -2.38352 Z13 4.42676 0.00000 0.00000 -0.00018 -0.00017 4.42659 X14 1.54041 0.00001 0.00000 -0.00027 -0.00021 1.54021 Y14 2.38347 0.00000 0.00000 0.00003 0.00003 2.38350 Z14 4.42675 0.00000 0.00000 -0.00018 -0.00017 4.42658 X15 1.90614 0.00000 0.00000 0.00010 0.00011 1.90625 Y15 4.48289 0.00000 0.00000 0.00008 0.00008 4.48297 Z15 0.24822 0.00000 0.00000 -0.00012 -0.00012 0.24810 X16 -0.08772 0.00000 0.00000 -0.00020 -0.00024 -0.08796 Y16 2.24840 0.00000 0.00000 -0.00002 -0.00003 2.24838 Z16 -3.37669 0.00000 0.00000 -0.00011 -0.00008 -3.37678 X17 -3.56520 0.00000 0.00000 0.00014 0.00014 -3.56506 Y17 4.22385 0.00000 0.00000 0.00004 0.00004 4.22389 Z17 0.07930 0.00000 0.00000 0.00024 0.00031 0.07961 X18 -3.56534 0.00001 0.00000 0.00022 0.00024 -3.56510 Y18 -4.22380 0.00000 0.00000 -0.00005 -0.00006 -4.22386 Z18 0.07923 0.00001 0.00000 0.00030 0.00038 0.07961 X19 -0.08781 -0.00001 0.00000 -0.00015 -0.00018 -0.08798 Y19 -2.24848 0.00000 0.00000 0.00010 0.00009 -2.24839 Z19 -3.37665 0.00000 0.00000 -0.00015 -0.00012 -3.37677 X20 4.62434 0.00000 0.00000 0.00032 0.00030 4.62464 Y20 -2.19970 0.00000 0.00000 0.00005 0.00005 -2.19965 Z20 -2.93808 0.00000 0.00000 0.00005 0.00002 -2.93807 X21 6.03874 0.00000 0.00000 -0.00009 -0.00008 6.03867 Y21 -2.18908 0.00000 0.00000 -0.00001 -0.00001 -2.18909 Z21 0.05177 0.00000 0.00000 0.00023 0.00019 0.05195 X22 4.62436 0.00000 0.00000 0.00032 0.00030 4.62466 Y22 2.19969 0.00000 0.00000 -0.00010 -0.00009 2.19960 Z22 -2.93806 0.00000 0.00000 0.00002 -0.00001 -2.93807 X23 6.03875 0.00000 0.00000 -0.00007 -0.00006 6.03869 Y23 2.18904 0.00000 0.00000 -0.00002 -0.00001 2.18903 Z23 0.05180 0.00000 0.00000 0.00020 0.00015 0.05195 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.846720D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C10H10O3|SL4911|03-Dec-2 013|0||# freq rhf/3-21g geom=connectivity||Endo_Product_HF_Freq||0,1|C ,1.03983964,-1.29365732,0.09246351|C,0.90211335,-0.65977231,1.46071903 |C,0.90210552,0.65975444,1.46071821|C,1.03984157,1.29364113,0.09246324 |C,-0.11858589,0.76742722,-0.79355312|C,-1.45781402,1.15065545,-0.1915 9453|O,-2.16850389,0.00001844,0.09101987|C,-1.45780779,-1.15063474,-0. 19151306|C,-0.11859965,-0.76744381,-0.79353778|C,2.35898888,-0.7805812 7,-0.54463852|C,2.3589944,0.78056728,-0.54463051|H,1.00868527,-2.37225 984,0.13135298|H,0.81516196,-1.26129663,2.34253874|H,0.81515156,1.2612 7845,2.34253784|H,1.00868645,2.37224366,0.13135297|H,-0.04642065,1.189 80439,-1.7868694|O,-1.88662313,2.23516755,0.04196161|O,-1.88669708,-2. 2351402,0.04192779|H,-0.0464645,-1.18984373,-1.78684671|H,2.44709462,- 1.16403284,-1.55476732|H,3.19556482,-1.15841388,0.02739391|H,2.4471082 7,1.16402676,-1.55475577|H,3.195569,1.15839086,0.02740983||Version=EM6 4W-G09RevD.01|State=1-A|HF=-605.7213209|RMSD=5.678e-009|RMSF=1.607e-00 5|ZeroPoint=0.2001813|Thermal=0.2089559|Dipole=2.2607903,-0.0000109,-0 .7375887|DipoleDeriv=0.1887885,-0.0114079,0.0710289,-0.0708811,0.12307 01,0.0164196,0.0994018,0.0390691,0.0038385,-0.2939166,-0.0210439,-0.03 5006,-0.0052927,-0.0112888,-0.0170909,-0.0308477,0.0046619,0.0898501,- 0.2939067,0.0210386,-0.0350015,0.0052905,-0.0112743,0.0170901,-0.03085 01,-0.0046611,0.0898517,0.188785,0.0114099,0.0710352,0.0708874,0.12306 16,-0.0164238,0.0994195,-0.0390777,0.0038419,-0.2763667,-0.0225609,0.0 435865,-0.0245303,-0.0469632,-0.0286422,0.0387612,0.0067394,0.0072584, 1.2313842,0.1281021,-0.1779809,-0.2158454,1.8712722,0.0269165,-0.35085 06,-0.0785858,0.4976851,-0.839154,0.000013,0.1106683,-0.0000163,-1.754 641,0.0000002,0.2404965,0.0000541,-0.3547917,1.2313986,-0.1280797,-0.1 779806,0.215866,1.8712707,-0.0269428,-0.3508417,0.078584,0.4976966,-0. 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:40:21 2013.